Information card for entry 7238629

Structure parameters

• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• Title of publication: A tandem coupling/smiles rearrangement/cyclization approach to 1,4-benzooxazinones or 1,4-pyridooxazinones under mild conditions
• Authors of publication: Zhan, Chunjing; Jia, Jiong; Yang, Bingchuan; Huang, Aiping; Liu, Yanli; Ma, Chen
• Journal of publication: RSC Advances
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 19
• Pages of publication: 7506
• a: 11.718 ± 0.003 Å
• b: 5.5721 ± 0.0013 Å
• c: 20.637 ± 0.005 Å
• α: 90°
• β: 104.252 ± 0.002°
• γ: 90°
• Cell volume: 1306 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No